| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:09:04 UTC |
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| Updated at | 2022-09-12 15:09:04 UTC |
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| NP-MRD ID | NP0330108 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-(2,4-dihydroxy-5-methoxyphenyl)-7-hydroxychromen-2-one |
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| Description | 3-(2,4-Dihydroxy-5-methoxyphenyl)-7-hydroxy-2H-chromen-2-one belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. 3-(2,4-Dihydroxy-5-methoxyphenyl)-7-hydroxy-2H-chromen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=CC(=C(O)C=C1O)C1=CC2=CC=C(O)C=C2OC1=O InChI=1S/C16H12O6/c1-21-15-6-10(12(18)7-13(15)19)11-4-8-2-3-9(17)5-14(8)22-16(11)20/h2-7,17-19H,1H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H12O6 |
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| Average Mass | 300.2660 Da |
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| Monoisotopic Mass | 300.06339 Da |
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| IUPAC Name | 3-(2,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-2H-chromen-2-one |
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| Traditional Name | 3-(2,4-dihydroxy-5-methoxyphenyl)-7-hydroxychromen-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(=C(O)C=C1O)C1=CC2=CC=C(O)C=C2OC1=O |
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| InChI Identifier | InChI=1S/C16H12O6/c1-21-15-6-10(12(18)7-13(15)19)11-4-8-2-3-9(17)5-14(8)22-16(11)20/h2-7,17-19H,1H3 |
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| InChI Key | GOLZJJBLFNFAPH-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Isoflavonoids |
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| Sub Class | Hydroxyisoflavonoids |
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| Direct Parent | Hydroxyisoflavonoids |
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| Alternative Parents | |
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| Substituents | - Isoflav-3-enone skeleton
- Hydroxyisoflavonoid
- Hydroxycoumarin
- 7-hydroxycoumarin
- Coumarin
- Methoxyphenol
- 1-benzopyran
- Benzopyran
- 4-alkoxyphenol
- Phenoxy compound
- Anisole
- Phenol ether
- Resorcinol
- Methoxybenzene
- Pyranone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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